ethane;N-[(1E)-2-(3-methyl-4-pyridinyl)buta-1,3-dienyl]methanimine

C13H18N2 — CID 167522154

IUPACethane;N-[(1E)-2-(3-methyl-4-pyridinyl)buta-1,3-dienyl]methanimine
SMILESC=C/C(=C\N=C)c1ccncc1C.CC
InChIInChI=1S/C11H12N2.C2H6/c1-4-10(8-12-3)11-5-6-13-7-9(11)2;1-2/h4-8H,1,3H2,2H3;1-2H3/b10-8+;
InChIKeyWTACJCOZUMQALF-VRTOBVRTSA-N
MW202.30 g/mol
LogP3.64
Rot. Bonds3

About ethane;N-[(1E)-2-(3-methyl-4-pyridinyl)buta-1,3-dienyl]methanimine

ethane;N-[(1E)-2-(3-methyl-4-pyridinyl)buta-1,3-dienyl]methanimine (PubChem CID 167522154) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is ethane;N-[(1E)-2-(3-methyl-4-pyridinyl)buta-1,3-dienyl]methanimine.

Molecular Properties

Compound Nameethane;N-[(1E)-2-(3-methyl-4-pyridinyl)buta-1,3-dienyl]methanimine
PubChem CID167522154
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Nameethane;N-[(1E)-2-(3-methyl-4-pyridinyl)buta-1,3-dienyl]methanimine
SMILESC=C/C(=C\N=C)c1ccncc1C.CC
InChIInChI=1S/C11H12N2.C2H6/c1-4-10(8-12-3)11-5-6-13-7-9(11)2;1-2/h4-8H,1,3H2,2H3;1-2H3/b10-8+;
InChIKeyWTACJCOZUMQALF-VRTOBVRTSA-N
XLogP3.64
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[(1E)-2-(3-methyl-4-pyridinyl)buta-1,3-dienyl]methanimine?
The IUPAC name of ethane;N-[(1E)-2-(3-methyl-4-pyridinyl)buta-1,3-dienyl]methanimine (CID 167522154) is ethane;N-[(1E)-2-(3-methyl-4-pyridinyl)buta-1,3-dienyl]methanimine.
What is the SMILES notation for ethane;N-[(1E)-2-(3-methyl-4-pyridinyl)buta-1,3-dienyl]methanimine?
The canonical SMILES for ethane;N-[(1E)-2-(3-methyl-4-pyridinyl)buta-1,3-dienyl]methanimine is C=C/C(=C\N=C)c1ccncc1C.CC.
What is the InChIKey of ethane;N-[(1E)-2-(3-methyl-4-pyridinyl)buta-1,3-dienyl]methanimine?
The InChIKey is WTACJCOZUMQALF-VRTOBVRTSA-N. The full InChI is InChI=1S/C11H12N2.C2H6/c1-4-10(8-12-3)11-5-6-13-7-9(11)2;1-2/h4-8H,1,3H2,2H3;1-2H3/b10-8+;.
What are the key properties of ethane;N-[(1E)-2-(3-methyl-4-pyridinyl)buta-1,3-dienyl]methanimine?
ethane;N-[(1E)-2-(3-methyl-4-pyridinyl)buta-1,3-dienyl]methanimine has a molecular weight of 202.30 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(1E)-2-(3-methyl-4-pyridinyl)buta-1,3-dienyl]methanimine is sourced from PubChem (CID 167522154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).